ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C21H27N2O3S+ — CID 5012314

IUPACethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+]1CCCC(C)C1
InChIInChI=1S/C21H26N2O3S/c1-3-26-21(25)19-17(16-9-5-4-6-10-16)14-27-20(19)22-18(24)13-23-11-7-8-15(2)12-23/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3,(H,22,24)/p+1
InChIKeyNEQAAFLXCQMYFZ-UHFFFAOYSA-O
MW387.53 g/mol
LogP2.85
Rot. Bonds6

About ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 5012314) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID5012314
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Nameethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+]1CCCC(C)C1
InChIInChI=1S/C21H26N2O3S/c1-3-26-21(25)19-17(16-9-5-4-6-10-16)14-27-20(19)22-18(24)13-23-11-7-8-15(2)12-23/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3,(H,22,24)/p+1
InChIKeyNEQAAFLXCQMYFZ-UHFFFAOYSA-O
XLogP2.85
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673641
ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4292457
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 9304587
ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 3478717
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 5012314) is ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+]1CCCC(C)C1.
What is the InChIKey of ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is NEQAAFLXCQMYFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-3-26-21(25)19-17(16-9-5-4-6-10-16)14-27-20(19)22-18(24)13-23-11-7-8-15(2)12-23/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3,(H,22,24)/p+1.
What are the key properties of ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 5012314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).